(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide

C21H23N3O2S2 — CID 8783897

IUPAC(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1
InChIInChI=1S/C21H23N3O2S2/c1-11-4-7-14(8-5-11)22-18(25)13(3)27-21-23-19(26)17-15-9-6-12(2)10-16(15)28-20(17)24-21/h4-5,7-8,12-13H,6,9-10H2,1-3H3,(H,22,25)(H,23,24,26)/t12-,13-/m1/s1
InChIKeyUSNXRYLANYOEQJ-CHWSQXEVSA-N
MW413.57 g/mol
LogP4.54
Rot. Bonds4

About (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide

(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 8783897) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID8783897
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1
InChIInChI=1S/C21H23N3O2S2/c1-11-4-7-14(8-5-11)22-18(25)13(3)27-21-23-19(26)17-15-9-6-12(2)10-16(15)28-20(17)24-21/h4-5,7-8,12-13H,6,9-10H2,1-3H3,(H,22,25)(H,23,24,26)/t12-,13-/m1/s1
InChIKeyUSNXRYLANYOEQJ-CHWSQXEVSA-N
XLogP4.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 23409921
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 11933237
(2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2115824
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
methyl 4-[[2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40883609
(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
7-methyl-2-[3-(4-methylphenoxy)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44639685
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575548
(7R)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575547
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 40666227
(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 8783897) is (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1.
What is the InChIKey of (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is USNXRYLANYOEQJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-11-4-7-14(8-5-11)22-18(25)13(3)27-21-23-19(26)17-15-9-6-12(2)10-16(15)28-20(17)24-21/h4-5,7-8,12-13H,6,9-10H2,1-3H3,(H,22,25)(H,23,24,26)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 413.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 8783897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).